2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate

C24H31NO4 — CID 4939403

IUPAC2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
SMILESCCCCCCOc1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c1-2-3-4-8-18-28-22-13-11-21(12-14-22)25-23(26)15-16-24(27)29-19-17-20-9-6-5-7-10-20/h5-7,9-14H,2-4,8,15-19H2,1H3,(H,25,26)
InChIKeyWRNKDLJLNGBBEH-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.15
Rot. Bonds13

About 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate

2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate (PubChem CID 4939403) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
PubChem CID4939403
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
SMILESCCCCCCOc1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c1-2-3-4-8-18-28-22-13-11-21(12-14-22)25-23(26)15-16-24(27)29-19-17-20-9-6-5-7-10-20/h5-7,9-14H,2-4,8,15-19H2,1H3,(H,25,26)
InChIKeyWRNKDLJLNGBBEH-UHFFFAOYSA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
N-(4-hexoxyphenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825486
3-(4-aminophenyl)-N-(4-hexoxyphenyl)propanamide
CID 54795325
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
N-(4-decoxyphenyl)butanamide
CID 143303175
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
N-[4-[[[4-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 4956680

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate (CID 4939403) is 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate is CCCCCCOc1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate?
The InChIKey is WRNKDLJLNGBBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-3-4-8-18-28-22-13-11-21(12-14-22)25-23(26)15-16-24(27)29-19-17-20-9-6-5-7-10-20/h5-7,9-14H,2-4,8,15-19H2,1H3,(H,25,26).
What are the key properties of 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate?
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate has a molecular weight of 397.52 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 4939403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).